Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075127

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075127

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1075127 (TID: 103055), and it has 14 rows and 54 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

56 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
C.025numeric3 unique values
0 missing
CATS2D_03_LLnumeric8 unique values
0 missing
Eig02_EA.ri.numeric14 unique values
0 missing
Eig04_AEA.ri.numeric8 unique values
0 missing
P_VSA_MR_6numeric12 unique values
0 missing
SM08_EA.ri.numeric14 unique values
0 missing
SM09_EA.ri.numeric14 unique values
0 missing
SM10_EA.ri.numeric14 unique values
0 missing
SM11_EA.ri.numeric14 unique values
0 missing
SM12_EA.ri.numeric14 unique values
0 missing
SM13_EA.ri.numeric14 unique values
0 missing
SM14_EA.ri.numeric14 unique values
0 missing
SM15_EA.ri.numeric14 unique values
0 missing
SpMax2_Bh.i.numeric9 unique values
0 missing
SpMax3_Bh.m.numeric10 unique values
0 missing
SpMin1_Bh.e.numeric12 unique values
0 missing
SpMin1_Bh.i.numeric11 unique values
0 missing
SpMin3_Bh.s.numeric9 unique values
0 missing
SpMax1_Bh.i.numeric8 unique values
0 missing
SpMax1_Bh.v.numeric13 unique values
0 missing
Eig12_EA.ri.numeric12 unique values
0 missing
GATS4vnumeric14 unique values
0 missing
MATS4mnumeric14 unique values
0 missing
SpMax6_Bh.p.numeric9 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
C.numeric6 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_04_LLnumeric6 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
GATS1inumeric9 unique values
0 missing
GATS1vnumeric9 unique values
0 missing
N.075numeric3 unique values
0 missing
NaaNnumeric3 unique values
0 missing
nBnznumeric2 unique values
0 missing
nCarnumeric4 unique values
0 missing
nCb.numeric5 unique values
0 missing
nCbHnumeric5 unique values
0 missing
nCsp2numeric4 unique values
0 missing
P_VSA_e_2numeric9 unique values
0 missing
P_VSA_i_2numeric9 unique values
0 missing
P_VSA_LogP_3numeric7 unique values
0 missing
P_VSA_LogP_4numeric8 unique values
0 missing
P_VSA_MR_5numeric10 unique values
0 missing
P_VSA_p_3numeric9 unique values
0 missing
P_VSA_v_3numeric9 unique values
0 missing
SaaNnumeric14 unique values
0 missing
SpMax1_Bh.e.numeric11 unique values
0 missing
SpMax1_Bh.p.numeric11 unique values
0 missing
GATS6enumeric14 unique values
0 missing
GATS7enumeric14 unique values
0 missing
GATS7snumeric14 unique values
0 missing
MATS6snumeric13 unique values
0 missing

62 properties

14
Number of instances (rows) of the dataset.
56
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
55
Number of numeric attributes.
1
Number of nominal attributes.
Maximum entropy among attributes.
-2.24
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.15
Second quartile (Median) of standard deviation of attributes of the numeric type.
12.74
Maximum kurtosis among attributes of the numeric type.
-0.07
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
161.02
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.9
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
98.21
Percentage of numeric attributes.
15.48
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-3.51
Minimum skewness among attributes of the numeric type.
1.79
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
3.49
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.42
Third quartile of skewness among attributes of the numeric type.
15.87
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.83
First quartile of kurtosis among attributes of the numeric type.
1.54
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.57
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.76
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
23.28
Mean of means among attributes of the numeric type.
-1.12
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.05
First quartile of standard deviation of attributes of the numeric type.
0.6
Average class difference between consecutive instances.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
4
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
-0.41
Mean skewness among attributes of the numeric type.
4.52
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
2.26
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
-0.16
Second quartile (Median) of skewness among attributes of the numeric type.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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